Electronic stopping power from time-dependent density-functional theory in Gaussian basis

Irradiation damage in condensed matter has been identified as central to nuclear materials, electronics, nuclear medicine. The interaction between an irradiating ion and a target material is measured by the stopping power, defined as the energy transfer from the projectile to the material per penetration distance. The most important ionic energy loss channel occurs through electronic excitations. This work is devoted to the ab initio calculations of the electronic stopping power.
We have developed a real time TDDFT approach based on MOLGW code for finite systems [1]. Using localized Gaussian basis has numerous advantages, such as the cheap account of core electrons, the simple implementation of the hybrid functionals, the tunable basis accuracy and overall low computational cost.
With our tool, we explore the bulk limit, how to properly average over the impact parameters so to obtain the experimental random electronic stopping power. We perform calculations for several metallic targets and for different ionic projectiles to evaluate the so-called Barkas effect [2] and to study the wake electronic density behind the projectile.

[1] F. Bruneval et al., Comput. Phys. Commun. 208, 149 (2016).
[2] I. Maliyov, J.-P. Crocombette and F. Bruneval, Eur. Phys. J. B 172, 91 (2018).